ACCESSION: MSBNK-BAFG-CSL23111015185
RECORD_TITLE: Napropamide; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Napropamide
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₇H₂₁NO₂
CH$EXACT_MASS: 271.1572
CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2
CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
CH$LINK: CAS 15299-99-7
CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.596 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 272.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0wbc-9100000000-24cae39a3b8f58216e7c
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  37.0084 0.5 96
  38.0027 0.8 153
  39.0228 1.5 288
  42.034 1.2 230
  44.013 2.6 499
  44.0495 2.4 461
  49.0072 1 192
  50.0152 4 768
  51.0229 5.2 999
  52.0306 0.7 134
  53.0137 0.7 134
  61.0083 1.1 211
  62.0149 2.6 499
  63.0228 4.3 826
  65.0385 1.3 249
  73.0074 0.7 134
  74.0149 5.2 999
  75.0232 2.6 499
  76.0305 1.5 288
  77.0384 3 576
  78.0464 0.8 153
  85.0075 0.6 115
  86.0148 1.2 230
  87.0235 1.1 211
  89.0382 2.3 441
  98.0151 0.9 172
  99.0221 0.4 76
  102.0453 1.5 288
  115.0539 2.4 461
  126.0463 1.2 230
  127.0553 0.5 96
  150.0469 0.9 172
//